GENERAL INFO

Title: 000269042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18N2O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1220.84805896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2362 1.6756 0.2022 2.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8409 -159.9204 -164.1336 24.6433 -4.5412 -3.6833

JOB |

Energies

Energy Value Units
SCF Done: -1220.84806117 Eh
Zero-point correction 0.351815 Eh
Thermal correction to Energy 0.373695 Eh
Thermal correction to Enthalpy 0.374639 Eh
Thermal correction to Gibbs Free Energy 0.298467 Eh
Sum of electronic and zero-point Energies -1220.496246 Eh
Sum of electronic and thermal Energies -1220.474366 Eh
Sum of electronic and thermal Enthalpies -1220.473422 Eh
Sum of electronic and thermal Free Energies -1220.549594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2203 1.4719 -0.8493 2.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4697 -157.2939 -166.1988 -25.0477 5.5380 0.9584

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